(E)-2-cyano-3-(2-oxochromen-3-yl)prop-2-enethioamide
Formula:C13H8N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-2-cyano-3-(2-oxochromen-3-yl)prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(2-oxochromen-3-yl)prop-2-enethioamide |
| MolecularFormula | C13H8N2O2S |
| Smiles | NC(/C(/C#N)=C/C1=Cc(cccc2)c2OC1=O)=S |
| InChI | InChI=1S/C13H8N2O2S/c14-7-10(12(15)18)6-9-5-8-3-1-2-4-11(8)17-13(9)16/h1-6H,(H2,15,18) |
| InChIK | BPRQAMJSIUQWTI-UHFFFAOYSA-N |
| TotalMolweight | 256.285 |
| Molweight | 256.285 |
| MonoisotopicMass | 256.030648 |
| CLogP | 1.2451 |
| CLogS | -3.566 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 199.87 |
| Relative PSA | 0.39961 |
| PolarSurfaceArea | 108.2 |
| Druglikeness | -4.1947 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| StereoCon |
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